General Information of the Compound
| Compound ID |
CP0399796
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25R)-7,19-bis(4-aminobutyl)-25-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-10,22-bis[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
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| Structure |
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| Formula |
C64H103N23O16S2
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| Molecular Weight |
1514.807
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
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| InChI |
InChI=1S/C64H103N23O16S2/c1-35-53(94)81-42(21-13-25-73-63(69)70)55(96)83-41(20-10-12-24-66)58(99)86-46(52(68)93)33-104-105-34-47(61(102)84-43(22-14-26-74-64(71)72)56(97)82-40(19-9-11-23-65)57(98)85-45(32-88)60(101)78-35)80-50(92)31-77-62(103)51(36(2)89)87-59(100)44(28-38-17-7-4-8-18-38)79-49(91)30-75-48(90)29-76-54(95)39(67)27-37-15-5-3-6-16-37/h3-8,15-18,35-36,39-47,51,88-89H,9-14,19-34,65-67H2,1-2H3,(H2,68,93)(H,75,90)(H,76,95)(H,77,103)(H,78,101)(H,79,91)(H,80,92)(H,81,94)(H,82,97)(H,83,96)(H,84,102)(H,85,98)(H,86,99)(H,87,100)(H4,69,70,73)(H4,71,72,74)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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| InChIKey |
BOOYIIHOMIIRQN-MNUBKGRXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound